methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate

C26H30Br2O6 — CID 158225865

IUPACmethyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Br)c2)CC(C)(O)C1.COC(=O)C1(c2cccc(Br)c2)CC(C)(O)C1
InChIInChI=1S/2C13H15BrO3/c2*1-12(16)7-13(8-12,11(15)17-2)9-4-3-5-10(14)6-9/h2*3-6,16H,7-8H2,1-2H3
InChIKeyGDUGELZRBQEGJI-UHFFFAOYSA-N
MW598.33 g/mol
LogP4.81
Rot. Bonds4

About methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate

methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate (PubChem CID 158225865) has the molecular formula C26H30Br2O6 and a molecular weight of 598.33 g/mol. Its IUPAC name is methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate
PubChem CID158225865
Molecular FormulaC26H30Br2O6
Molecular Weight598.33 g/mol
Exact Mass596.04
IUPAC Namemethyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate
SMILESCOC(=O)C1(c2cccc(Br)c2)CC(C)(O)C1.COC(=O)C1(c2cccc(Br)c2)CC(C)(O)C1
InChIInChI=1S/2C13H15BrO3/c2*1-12(16)7-13(8-12,11(15)17-2)9-4-3-5-10(14)6-9/h2*3-6,16H,7-8H2,1-2H3
InChIKeyGDUGELZRBQEGJI-UHFFFAOYSA-N
XLogP4.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.33
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
methyl 1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylate
CID 116843024
1-(3-bromophenyl)-3,3-dimethylcyclobutane-1-carboxamide
CID 166079994
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
trans-methyl (1R,2S)-1-(3-bromophenyl)-2-phenylcyclopropane-1-carboxylate
CID 139247056
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214
methyl 1-(6-bromonaphthalen-2-yl)cyclopropane-1-carboxylate
CID 89448912
methyl 2-amino-2-[1-(3-bromophenyl)cyclopropyl]acetate
CID 115052116
1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl 1-(5-bromo-2-methylphenyl)cyclopropane-1-carboxylate
CID 116964024
1-(3-bromophenyl)-3,3-difluorocyclobutane-1-carbohydrazide
CID 155749454

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate (CID 158225865) is methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate is COC(=O)C1(c2cccc(Br)c2)CC(C)(O)C1.COC(=O)C1(c2cccc(Br)c2)CC(C)(O)C1.
What is the InChIKey of methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate?
The InChIKey is GDUGELZRBQEGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15BrO3/c2*1-12(16)7-13(8-12,11(15)17-2)9-4-3-5-10(14)6-9/h2*3-6,16H,7-8H2,1-2H3.
What are the key properties of methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate?
methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate has a molecular weight of 598.33 g/mol, XLogP of 4.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromophenyl)-3-hydroxy-3-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 158225865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).